GENERAL INFO

Title: 000201519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -794.120605222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3131 -3.6815 3.0341 4.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9507 -130.1901 -120.7258 5.8379 -3.3171 13.3235

JOB |

Energies

Energy Value Units
SCF Done: -794.120516552 Eh
Zero-point correction 0.433233 Eh
Thermal correction to Energy 0.451682 Eh
Thermal correction to Enthalpy 0.452626 Eh
Thermal correction to Gibbs Free Energy 0.387069 Eh
Sum of electronic and zero-point Energies -793.687283 Eh
Sum of electronic and thermal Energies -793.668834 Eh
Sum of electronic and thermal Enthalpies -793.667890 Eh
Sum of electronic and thermal Free Energies -793.733447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1366 -3.8303 3.1298 4.9483

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8570 -131.8349 -121.5044 1.1008 0.6627 14.1484

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